Geometry & MOs

Info

ID:	335299
PubChem CID:	127254160
Reduced:	N2O3C18H26 (1)
Stoich.:	A2B3C18D26 (1)
Weight, g/mol:	465.215138
ΔH_f, kcal/mol:	-129.82
Dipole, Da:	5.91
IP(EA), eV:	-8.89(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2CC(=O)N)O

DOS

IR

Vibrations